7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one

C23H16F4N4O — CID 71277560

IUPAC7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(Nc3c(C(F)(F)F)cnc4[nH]c(-c5ccc(F)cc5)cc34)c2C1=O
InChIInChI=1S/C23H16F4N4O/c1-31-11-13-3-2-4-17(19(13)22(31)32)29-20-15-9-18(12-5-7-14(24)8-6-12)30-21(15)28-10-16(20)23(25,26)27/h2-10H,11H2,1H3,(H2,28,29,30)
InChIKeyLWMLFGRCTOMKCZ-UHFFFAOYSA-N
MW440.40 g/mol
LogP5.72
Rot. Bonds3

About 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one

7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 71277560) has the molecular formula C23H16F4N4O and a molecular weight of 440.40 g/mol. Its IUPAC name is 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one
PubChem CID71277560
Molecular FormulaC23H16F4N4O
Molecular Weight440.40 g/mol
Exact Mass440.13
IUPAC Name7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(Nc3c(C(F)(F)F)cnc4[nH]c(-c5ccc(F)cc5)cc34)c2C1=O
InChIInChI=1S/C23H16F4N4O/c1-31-11-13-3-2-4-17(19(13)22(31)32)29-20-15-9-18(12-5-7-14(24)8-6-12)30-21(15)28-10-16(20)23(25,26)27/h2-10H,11H2,1H3,(H2,28,29,30)
InChIKeyLWMLFGRCTOMKCZ-UHFFFAOYSA-N
XLogP5.72
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one (CID 71277560) is 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one is CN1Cc2cccc(Nc3c(C(F)(F)F)cnc4[nH]c(-c5ccc(F)cc5)cc34)c2C1=O.
What is the InChIKey of 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
The InChIKey is LWMLFGRCTOMKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O/c1-31-11-13-3-2-4-17(19(13)22(31)32)29-20-15-9-18(12-5-7-14(24)8-6-12)30-21(15)28-10-16(20)23(25,26)27/h2-10H,11H2,1H3,(H2,28,29,30).
What are the key properties of 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 440.40 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 71277560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).